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AURORAFEINCHEMIE-ZINC06187311

 MMsINC code: MMs00476780
Type: Neutral
Formula: C23H25N3O3S
SMILES:   S(CCC(NC(=O)c1oc2c(cc(OCC)cc2)c1C)c1[nH]c2c(n1)cccc2)C
InChI:   InChI=1/C23H25N3O3S/c1-4-28-15-9-10-20-16(13-15)14(2)21(29-20)23(27)26-19(11-12-30-3)22-24-17-7-5-6-8-18(17)25-22/h5-10,13,19H,4,11-12H2,1-3H3,(H,24,25)(H,26,27)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.537 g/mol  logS: -6.88039  SlogP: 5.33592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372889  Sterimol/B1: 3.6573  Sterimol/B2: 4.1247  Sterimol/B3: 5.13182
  Sterimol/B4: 9.50118  Sterimol/L: 20.8095 
 
 Surface and Volume Properties
  Accessible surface: 743.262  Positive charged surface: 458.463  Negative charged surface: 279.264  Volume: 404.375
  Hydrophobic surface: 611.301  Hydrophilic surface: 131.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.